USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 hydrogens (27 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE22 : A 7 CGUOE22 : A 7 CGU CD2 :(short bond) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 142:sc= 0.0235 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 17 ASN : amide:sc=-0.00846 X(o=-0.0085,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.340 -1.439 6.229 1.00 0.00 N ATOM 2 CA GLY A 1 1.957 -2.791 6.115 1.00 0.00 C ATOM 3 C GLY A 1 3.459 -2.691 6.384 1.00 0.00 C ATOM 4 O GLY A 1 4.106 -1.738 5.999 1.00 0.00 O ATOM 0 H1 GLY A 1 0.604 -1.331 5.503 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.915 -1.330 7.172 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.070 -0.711 6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.494 -3.475 6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.781 -3.200 5.120 1.00 0.00 H new ATOM 10 N GLU A 2 4.019 -3.668 7.044 1.00 0.00 N ATOM 11 CA GLU A 2 5.480 -3.628 7.337 1.00 0.00 C ATOM 12 C GLU A 2 6.263 -3.561 6.024 1.00 0.00 C ATOM 13 O GLU A 2 7.319 -2.966 5.950 1.00 0.00 O ATOM 14 CB GLU A 2 5.877 -4.888 8.113 1.00 0.00 C ATOM 15 CG GLU A 2 5.358 -6.127 7.380 1.00 0.00 C ATOM 16 CD GLU A 2 6.240 -6.410 6.163 1.00 0.00 C ATOM 17 OE1 GLU A 2 7.284 -5.790 6.055 1.00 0.00 O1- ATOM 18 OE2 GLU A 2 5.857 -7.248 5.362 1.00 0.00 O ATOM 0 H GLU A 2 3.528 -4.491 7.393 1.00 0.00 H new ATOM 0 HA GLU A 2 5.709 -2.747 7.937 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.961 -4.939 8.213 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.466 -4.851 9.122 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.360 -6.986 8.051 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.326 -5.970 7.065 1.00 0.00 H new HETATM 25 N CGU A 3 5.753 -4.166 4.984 1.00 0.00 N HETATM 26 CA CGU A 3 6.469 -4.135 3.677 1.00 0.00 C HETATM 27 C CGU A 3 6.694 -2.681 3.254 1.00 0.00 C HETATM 28 O CGU A 3 7.814 -2.230 3.122 1.00 0.00 O HETATM 29 CB CGU A 3 5.626 -4.855 2.622 1.00 0.00 C HETATM 30 CG CGU A 3 6.261 -4.671 1.241 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.655 -5.678 0.261 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.977 -3.259 0.726 1.00 0.00 C HETATM 33 OE11 CGU A 3 5.238 -6.734 0.707 1.00 0.00 O HETATM 34 OE12 CGU A 3 5.617 -5.375 -0.921 1.00 0.00 O HETATM 35 OE21 CGU A 3 6.819 -2.727 0.023 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.922 -2.735 1.041 1.00 0.00 O HETATM 0 HG CGU A 3 7.337 -4.827 1.322 1.00 0.00 H new HETATM 0 HB3 CGU A 3 5.554 -5.916 2.862 1.00 0.00 H new HETATM 0 HB2 CGU A 3 4.610 -4.459 2.622 1.00 0.00 H new HETATM 0 HA CGU A 3 7.433 -4.635 3.774 1.00 0.00 H new HETATM 42 N CGU A 4 5.639 -1.943 3.043 1.00 0.00 N HETATM 43 CA CGU A 4 5.799 -0.521 2.633 1.00 0.00 C HETATM 44 C CGU A 4 6.740 0.180 3.614 1.00 0.00 C HETATM 45 O CGU A 4 7.563 0.988 3.232 1.00 0.00 O HETATM 46 CB CGU A 4 4.435 0.169 2.650 1.00 0.00 C HETATM 47 CG CGU A 4 4.575 1.592 2.108 1.00 0.00 C HETATM 48 CD1 CGU A 4 3.206 2.273 2.089 1.00 0.00 C HETATM 49 CD2 CGU A 4 5.122 1.547 0.680 1.00 0.00 C HETATM 50 OE11 CGU A 4 2.452 2.018 1.164 1.00 0.00 O HETATM 51 OE12 CGU A 4 2.933 3.036 3.001 1.00 0.00 O HETATM 52 OE21 CGU A 4 5.979 2.357 0.369 1.00 0.00 O HETATM 53 OE22 CGU A 4 4.673 0.702 -0.078 1.00 0.00 O HETATM 0 HG CGU A 4 5.257 2.150 2.749 1.00 0.00 H new HETATM 0 HB3 CGU A 4 3.724 -0.393 2.045 1.00 0.00 H new HETATM 0 HB2 CGU A 4 4.041 0.193 3.666 1.00 0.00 H new HETATM 0 HA CGU A 4 6.216 -0.472 1.627 1.00 0.00 H new ATOM 59 N LEU A 5 6.623 -0.125 4.877 1.00 0.00 N ATOM 60 CA LEU A 5 7.506 0.516 5.888 1.00 0.00 C ATOM 61 C LEU A 5 8.951 0.064 5.669 1.00 0.00 C ATOM 62 O LEU A 5 9.887 0.763 6.001 1.00 0.00 O ATOM 63 CB LEU A 5 7.056 0.098 7.289 1.00 0.00 C ATOM 64 CG LEU A 5 7.220 1.275 8.247 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.645 0.903 9.615 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.707 1.610 8.392 1.00 0.00 C ATOM 0 H LEU A 5 5.950 -0.794 5.252 1.00 0.00 H new ATOM 0 HA LEU A 5 7.444 1.600 5.787 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.015 -0.225 7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.646 -0.751 7.634 1.00 0.00 H new ATOM 0 HG LEU A 5 6.689 2.141 7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.762 1.743 10.299 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.587 0.663 9.512 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.176 0.037 10.010 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.826 2.450 9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.238 0.744 8.786 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.117 1.875 7.417 1.00 0.00 H new ATOM 78 N ALA A 6 9.140 -1.103 5.117 1.00 0.00 N ATOM 79 CA ALA A 6 10.526 -1.601 4.887 1.00 0.00 C ATOM 80 C ALA A 6 11.088 -0.990 3.598 1.00 0.00 C ATOM 81 O ALA A 6 12.260 -0.679 3.515 1.00 0.00 O ATOM 82 CB ALA A 6 10.507 -3.126 4.763 1.00 0.00 C ATOM 0 H ALA A 6 8.396 -1.732 4.816 1.00 0.00 H new ATOM 0 HA ALA A 6 11.157 -1.312 5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.521 -3.490 4.595 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.113 -3.561 5.682 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.874 -3.415 3.924 1.00 0.00 H new HETATM 88 N CGU A 7 10.269 -0.805 2.592 1.00 0.00 N HETATM 89 CA CGU A 7 10.788 -0.203 1.328 1.00 0.00 C HETATM 90 C CGU A 7 11.633 1.010 1.706 1.00 0.00 C HETATM 91 O CGU A 7 12.614 1.335 1.068 1.00 0.00 O HETATM 92 CB CGU A 7 9.619 0.236 0.444 1.00 0.00 C HETATM 93 CG CGU A 7 8.802 -0.988 0.034 1.00 0.00 C HETATM 94 CD1 CGU A 7 7.685 -0.563 -0.921 1.00 0.00 C HETATM 95 CD2 CGU A 7 9.707 -1.992 -0.685 1.00 0.00 C HETATM 96 OE11 CGU A 7 7.557 -1.183 -1.965 1.00 0.00 O HETATM 97 OE12 CGU A 7 6.976 0.374 -0.593 1.00 0.00 O HETATM 98 OE21 CGU A 7 9.619 -3.168 -0.374 1.00 0.00 O HETATM 99 OE22 CGU A 7 10.473 -1.566 -1.534 1.00 0.00 O HETATM 0 HN2 CGU A 7 9.676 -1.634 2.556 1.00 0.00 H new HETATM 0 HG CGU A 7 8.374 -1.445 0.926 1.00 0.00 H new HETATM 0 HB3 CGU A 7 8.988 0.944 0.982 1.00 0.00 H new HETATM 0 HB2 CGU A 7 9.992 0.751 -0.441 1.00 0.00 H new HETATM 0 HA CGU A 7 11.385 -0.929 0.776 1.00 0.00 H new ATOM 105 N ASN A 8 11.252 1.658 2.765 1.00 0.00 N ATOM 106 CA ASN A 8 11.998 2.838 3.258 1.00 0.00 C ATOM 107 C ASN A 8 13.500 2.553 3.205 1.00 0.00 C ATOM 108 O ASN A 8 14.268 3.304 2.639 1.00 0.00 O ATOM 109 CB ASN A 8 11.587 3.055 4.712 1.00 0.00 C ATOM 110 CG ASN A 8 11.530 4.545 5.033 1.00 0.00 C ATOM 111 OD1 ASN A 8 12.290 5.328 4.499 1.00 0.00 O ATOM 112 ND2 ASN A 8 10.654 4.969 5.899 1.00 0.00 N ATOM 0 H ASN A 8 10.434 1.411 3.322 1.00 0.00 H new ATOM 0 HA ASN A 8 11.780 3.715 2.648 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.613 2.600 4.893 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.297 2.561 5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.605 5.961 6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.017 4.309 6.345 1.00 0.00 H new ATOM 119 N GLN A 9 13.922 1.472 3.803 1.00 0.00 N ATOM 120 CA GLN A 9 15.370 1.131 3.805 1.00 0.00 C ATOM 121 C GLN A 9 15.836 0.810 2.383 1.00 0.00 C ATOM 122 O GLN A 9 16.873 1.265 1.944 1.00 0.00 O ATOM 123 CB GLN A 9 15.600 -0.089 4.695 1.00 0.00 C ATOM 124 CG GLN A 9 16.933 0.060 5.425 1.00 0.00 C ATOM 125 CD GLN A 9 17.287 -1.256 6.121 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.374 -2.287 5.485 1.00 0.00 O ATOM 127 NE2 GLN A 9 17.497 -1.263 7.408 1.00 0.00 N ATOM 0 H GLN A 9 13.322 0.808 4.292 1.00 0.00 H new ATOM 0 HA GLN A 9 15.936 1.982 4.185 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.787 -0.186 5.415 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.602 -0.997 4.092 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.717 0.332 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.870 0.865 6.157 1.00 0.00 H new ATOM 0 HE21 GLN A 9 17.424 -0.397 7.941 1.00 0.00 H new ATOM 0 HE22 GLN A 9 17.735 -2.135 7.881 1.00 0.00 H new HETATM 136 N CGU A 10 15.085 0.023 1.661 1.00 0.00 N HETATM 137 CA CGU A 10 15.501 -0.328 0.274 1.00 0.00 C HETATM 138 C CGU A 10 15.947 0.933 -0.455 1.00 0.00 C HETATM 139 O CGU A 10 16.940 0.957 -1.153 1.00 0.00 O HETATM 140 CB CGU A 10 14.321 -0.982 -0.467 1.00 0.00 C HETATM 141 CG CGU A 10 14.362 -0.625 -1.958 1.00 0.00 C HETATM 142 CD1 CGU A 10 13.217 -1.321 -2.696 1.00 0.00 C HETATM 143 CD2 CGU A 10 15.682 -1.091 -2.572 1.00 0.00 C HETATM 144 OE11 CGU A 10 12.735 -2.321 -2.196 1.00 0.00 O HETATM 145 OE12 CGU A 10 12.846 -0.838 -3.755 1.00 0.00 O HETATM 146 OE21 CGU A 10 16.662 -1.148 -1.850 1.00 0.00 O HETATM 147 OE22 CGU A 10 15.690 -1.375 -3.759 1.00 0.00 O HETATM 0 HN2 CGU A 10 14.755 -0.705 2.294 1.00 0.00 H new HETATM 0 HG CGU A 10 14.266 0.456 -2.054 1.00 0.00 H new HETATM 0 HB3 CGU A 10 14.361 -2.064 -0.344 1.00 0.00 H new HETATM 0 HB2 CGU A 10 13.379 -0.647 -0.032 1.00 0.00 H new HETATM 0 HA CGU A 10 16.332 -1.033 0.306 1.00 0.00 H new ATOM 153 N PHE A 11 15.205 1.975 -0.292 1.00 0.00 N ATOM 154 CA PHE A 11 15.523 3.263 -0.953 1.00 0.00 C ATOM 155 C PHE A 11 16.990 3.657 -0.740 1.00 0.00 C ATOM 156 O PHE A 11 17.708 3.944 -1.676 1.00 0.00 O ATOM 157 CB PHE A 11 14.626 4.308 -0.321 1.00 0.00 C ATOM 158 CG PHE A 11 14.704 5.602 -1.098 1.00 0.00 C ATOM 159 CD1 PHE A 11 14.292 5.644 -2.436 1.00 0.00 C ATOM 160 CD2 PHE A 11 15.189 6.760 -0.479 1.00 0.00 C ATOM 161 CE1 PHE A 11 14.365 6.844 -3.154 1.00 0.00 C ATOM 162 CE2 PHE A 11 15.261 7.960 -1.197 1.00 0.00 C ATOM 163 CZ PHE A 11 14.850 8.002 -2.534 1.00 0.00 C ATOM 0 H PHE A 11 14.366 1.993 0.288 1.00 0.00 H new ATOM 0 HA PHE A 11 15.362 3.180 -2.028 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.597 3.950 -0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.926 4.478 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.918 4.751 -2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 11 15.508 6.728 0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.047 6.876 -4.186 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.634 8.854 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.907 8.928 -3.088 1.00 0.00 H new ATOM 173 N ALA A 12 17.423 3.706 0.486 1.00 0.00 N ATOM 174 CA ALA A 12 18.829 4.121 0.776 1.00 0.00 C ATOM 175 C ALA A 12 19.833 3.354 -0.095 1.00 0.00 C ATOM 176 O ALA A 12 20.796 3.912 -0.572 1.00 0.00 O ATOM 177 CB ALA A 12 19.140 3.855 2.250 1.00 0.00 C ATOM 0 H ALA A 12 16.863 3.476 1.307 1.00 0.00 H new ATOM 0 HA ALA A 12 18.922 5.183 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.165 4.156 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.454 4.427 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.022 2.792 2.461 1.00 0.00 H new ATOM 183 N ARG A 13 19.648 2.081 -0.280 1.00 0.00 N ATOM 184 CA ARG A 13 20.630 1.301 -1.093 1.00 0.00 C ATOM 185 C ARG A 13 20.281 1.328 -2.579 1.00 0.00 C ATOM 186 O ARG A 13 21.130 1.515 -3.427 1.00 0.00 O ATOM 187 CB ARG A 13 20.612 -0.149 -0.628 1.00 0.00 C ATOM 188 CG ARG A 13 21.443 -0.301 0.647 1.00 0.00 C ATOM 189 CD ARG A 13 22.923 -0.442 0.283 1.00 0.00 C ATOM 190 NE ARG A 13 23.718 -0.660 1.524 1.00 0.00 N ATOM 191 CZ ARG A 13 25.011 -0.830 1.450 1.00 0.00 C ATOM 192 NH1 ARG A 13 25.619 -0.725 0.302 1.00 0.00 N ATOM 193 NH2 ARG A 13 25.694 -1.105 2.528 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.865 1.544 0.092 1.00 0.00 H new ATOM 0 HA ARG A 13 21.613 1.753 -0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.586 -0.467 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.010 -0.795 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.298 0.565 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.111 -1.175 1.207 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.062 -1.277 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 13 23.270 0.454 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 13 23.253 -0.677 2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.085 -0.510 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.629 -0.858 0.246 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.218 -1.187 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.704 -1.238 2.472 1.00 0.00 H new HETATM 207 N CGU A 14 19.043 1.113 -2.898 1.00 0.00 N HETATM 208 CA CGU A 14 18.620 1.091 -4.314 1.00 0.00 C HETATM 209 C CGU A 14 19.244 2.277 -5.038 1.00 0.00 C HETATM 210 O CGU A 14 19.676 2.181 -6.170 1.00 0.00 O HETATM 211 CB CGU A 14 17.099 1.162 -4.321 1.00 0.00 C HETATM 212 CG CGU A 14 16.628 2.559 -4.671 1.00 0.00 C HETATM 213 CD1 CGU A 14 15.133 2.700 -4.382 1.00 0.00 C HETATM 214 CD2 CGU A 14 16.849 2.807 -6.160 1.00 0.00 C HETATM 215 OE11 CGU A 14 14.618 1.901 -3.624 1.00 0.00 O HETATM 216 OE12 CGU A 14 14.528 3.607 -4.931 1.00 0.00 O HETATM 217 OE21 CGU A 14 16.407 1.979 -6.943 1.00 0.00 O HETATM 218 OE22 CGU A 14 17.443 3.814 -6.491 1.00 0.00 O HETATM 0 HN2 CGU A 14 18.719 0.388 -2.258 1.00 0.00 H new HETATM 0 HG CGU A 14 17.189 3.277 -4.073 1.00 0.00 H new HETATM 0 HB3 CGU A 14 16.700 0.448 -5.041 1.00 0.00 H new HETATM 0 HB2 CGU A 14 16.712 0.877 -3.342 1.00 0.00 H new HETATM 0 HA CGU A 14 18.946 0.187 -4.828 1.00 0.00 H new ATOM 224 N LEU A 15 19.294 3.391 -4.381 1.00 0.00 N ATOM 225 CA LEU A 15 19.892 4.603 -5.010 1.00 0.00 C ATOM 226 C LEU A 15 21.241 4.233 -5.631 1.00 0.00 C ATOM 227 O LEU A 15 21.629 4.759 -6.655 1.00 0.00 O ATOM 228 CB LEU A 15 20.087 5.694 -3.950 1.00 0.00 C ATOM 229 CG LEU A 15 21.169 5.277 -2.943 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.562 5.552 -3.522 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.989 6.090 -1.658 1.00 0.00 C ATOM 0 H LEU A 15 18.947 3.522 -3.431 1.00 0.00 H new ATOM 0 HA LEU A 15 19.226 4.980 -5.786 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.371 6.630 -4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.147 5.875 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 15 21.075 4.212 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.322 5.253 -2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.692 4.983 -4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.664 6.616 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.752 5.802 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.085 7.152 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.001 5.895 -1.240 1.00 0.00 H new ATOM 243 N ALA A 16 21.954 3.327 -5.020 1.00 0.00 N ATOM 244 CA ALA A 16 23.276 2.917 -5.574 1.00 0.00 C ATOM 245 C ALA A 16 23.159 2.723 -7.088 1.00 0.00 C ATOM 246 O ALA A 16 24.120 2.868 -7.817 1.00 0.00 O ATOM 247 CB ALA A 16 23.713 1.602 -4.924 1.00 0.00 C ATOM 0 H ALA A 16 21.678 2.852 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 16 24.014 3.691 -5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.679 1.300 -5.328 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.797 1.739 -3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.974 0.829 -5.135 1.00 0.00 H new ATOM 253 N ASN A 17 21.989 2.399 -7.567 1.00 0.00 N ATOM 254 CA ASN A 17 21.815 2.197 -9.033 1.00 0.00 C ATOM 255 C ASN A 17 23.018 1.433 -9.589 1.00 0.00 C ATOM 256 O ASN A 17 23.925 2.018 -10.148 1.00 0.00 O ATOM 257 CB ASN A 17 21.708 3.559 -9.725 1.00 0.00 C ATOM 258 CG ASN A 17 21.122 3.377 -11.127 1.00 0.00 C ATOM 259 OD1 ASN A 17 21.767 2.833 -12.002 1.00 0.00 O ATOM 260 ND2 ASN A 17 19.917 3.809 -11.378 1.00 0.00 N ATOM 0 H ASN A 17 21.147 2.266 -7.007 1.00 0.00 H new ATOM 0 HA ASN A 17 20.906 1.624 -9.217 1.00 0.00 H new ATOM 0 HB2 ASN A 17 21.076 4.227 -9.140 1.00 0.00 H new ATOM 0 HB3 ASN A 17 22.692 4.024 -9.788 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.516 3.690 -12.308 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.376 4.265 -10.644 1.00 0.00 H new HETATM 267 N NH2 A 18 23.066 0.136 -9.456 1.00 0.00 N TER 270 NH2 A 18